2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile

C18H14N2O3 — CID 2952259

IUPAC2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O3/c1-2-11-23-18-9-3-14(4-10-18)12-16(13-19)15-5-7-17(8-6-15)20(21)22/h2-10,12H,1,11H2
InChIKeyMPLVQTITBKDCJX-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile

2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile (PubChem CID 2952259) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
PubChem CID2952259
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14N2O3/c1-2-11-23-18-9-3-14(4-10-18)12-16(13-19)15-5-7-17(8-6-15)20(21)22/h2-10,12H,1,11H2
InChIKeyMPLVQTITBKDCJX-UHFFFAOYSA-N
XLogP4.22
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
(Z)-3-(6-methoxynaphthalen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213565
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
2-[4-[2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3431371
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile (CID 2952259) is 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile is C=CCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
The InChIKey is MPLVQTITBKDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-2-11-23-18-9-3-14(4-10-18)12-16(13-19)15-5-7-17(8-6-15)20(21)22/h2-10,12H,1,11H2.
What are the key properties of 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile?
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile has a molecular weight of 306.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2952259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).